DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials

Journal Article · · Nature Communications
 [1];  [2];  [1]; ORCiD logo [3];  [4];  [5];  [6];  [1]
  1. Univ. of Science and Technology of China, Hefei (China). Dept. of Physics, International Center for Quantum Design of Functional Materials (ICQD), and Key Lab. of Strongly-Coupled Quantum Matter Physics
  2. Univ. of Science and Technology of China, Hefei (China). Dept. of Physics, International Center for Quantum Design of Functional Materials (ICQD), and Key Lab. of Strongly-Coupled Quantum Matter Physics; Beijing Computational Science Research Center, Beijing (China)
  3. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  4. Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Physics
  5. Washington State Univ., Pullman, WA (United States). Dept. of Physics and Astronomy
  6. Univ. of Science and Technology of China, Hefei (China). International Center for Quantum Design of Functional Materials (ICQD)

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In2Se3 and other III2-VI3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In2Se3/graphene, exhibiting a tunable Schottky barrier, and In2Se3/WSe2, showing a significant band gap reduction in the combined system. Lastly, these findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center
Sponsoring Organization:
USDOE
OSTI ID:
1489368
Journal Information:
Nature Communications, Journal Name: Nature Communications Vol. 8; ISSN 2041-1723
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

References (41)

X-Ray Diffraction Measurement of Lattice Parameters of In2Se3 journal July 1971
Two-Dimensional Indium Selenides Compounds: An Ab Initio Study journal July 2015
Direct observation of a widely tunable bandgap in bilayer graphene journal June 2009
Ferroelectric thin films: Review of materials, properties, and applications journal September 2006
Physics of thin-film ferroelectric oxides journal October 2005
Inorganic Graphene Analogs journal July 2015
Theory of polarization of crystalline solids journal January 1993
Phase Transition of In 2 Se 3 journal March 1957
Critical thickness for ferroelectricity in perovskite ultrathin films journal April 2003
Extraordinary Photoresponse in Two-Dimensional In 2 Se 3 Nanosheets journal December 2013
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
Controlled Growth of Atomically Thin In 2 Se 3 Flakes by van der Waals Epitaxy journal August 2013
Discovery of robust in-plane ferroelectricity in atomic-thick SnTe journal July 2016
Projector augmented-wave method journal December 1994
An ultrasensitive molybdenum-based double-heterojunction phototransistor text January 2021
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Ferroelectricity at the Nanoscale: Local Polarization in Oxide Thin Films and Heterostructures journal April 2004
Physics of thin-film ferroelectric oxides text January 2005
A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal December 2000
Crystal Structures of α-and β-Indium Selenide, In 2 Se 3 journal September 1966
Emergence of room-temperature ferroelectricity at reduced dimensions journal September 2015
Emergence of Ferroelectricity at a Metal-Semiconductor Transition in a 1 T Monolayer of MoS 2 journal April 2014
Ferroelectricity at the Nanoscale: Local Polarization in Oxide Thin Films and Heterostructures journal January 2004
Influence of the exchange screening parameter on the performance of screened hybrid functionals journal December 2006
High-precision sampling for Brillouin-zone integration in metals journal August 1989
Pressure-induced phase transformation of In 2 Se 3 journal February 2013
Revised and new crystal data for indium selenides journal August 1979
Spin and pseudospins in layered transition metal dichalcogenides journal April 2014
Quantum spin Hall effect in two-dimensional transition metal dichalcogenides journal November 2014
Crystal Structures and Phase Transformation in In 2 Se 3 Compound Semiconductor journal August 1998
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Generalized Gradient Approximation Made Simple journal October 1996
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Origin of ferroelectricity in perovskite oxides journal July 1992
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal May 2021
Applications of Modern Ferroelectrics journal February 2007
Graphene-Like Two-Dimensional Materials journal January 2013
Crystalline–Crystalline Phase Transformation in Two-Dimensional In 2 Se 3 Thin Layers journal July 2013
Ferroelectricity in Ultrathin Perovskite Films journal June 2004
Crystal Statistics. I. A Two-Dimensional Model with an Order-Disorder Transition journal February 1944
Van der Waals heterostructures journal July 2013

Cited By (86)

Confined van der Waals Epitaxial Growth of Two-Dimensional Large Single-Crystal In 2 Se 3 for Flexible Broadband Photodetectors journal March 2019
Atomic-scale mapping of interface reconstructions in multiferroic heterostructures journal December 2018
Giant tunneling electroresistance in two-dimensional ferroelectric tunnel junctions with out-of-plane ferroelectric polarization journal January 2020
Origin of robust out-of-plane ferroelectricity in d 1 T -MoS 2 monolayer journal October 2019
New monolayer ternary In-containing sesquichalcogenides BiInSe 3 , SbInSe 3 , BiInTe 3 , and SbInTe 3 with high stability and extraordinary piezoelectric properties journal January 2018
Room‐Temperature Ferroelectricity in Hexagonally Layered α‐In 2 Se 3 Nanoflakes down to the Monolayer Limit journal October 2018
Robust two-dimensional ferroelectricity in single-layer γ-SbP and γ-SbAs journal January 2019
Room-temperature ferroelectricity and a switchable diode effect in two-dimensional α-In 2 Se 3 thin layers journal January 2018
2D library beyond graphene and transition metal dichalcogenides: a focus on photodetection journal January 2018
Optical control of the layer degree of freedom through Wannier–Stark states in polar 3R MoS 2 journal May 2019
Reversible out-of-plane spin texture in a two-dimensional ferroelectric material for persistent spin helix journal May 2019
Pyroelectric response and temperature-induced α - β phase transitions in α -In 2 Se 3 and other α -III 2 VI 3 (III  =  Al, Ga, In; VI  =  S, Se) monolayers journal January 2019
Two-dimensional multiferroic semiconductors with coexisting ferroelectricity and ferromagnetism journal July 2018
Planar Direction‐Dependent Interfacial Properties in Monolayer In 2 Se 3 –Metal Contacts journal September 2019
Progress and prospects in low-dimensional multiferroic materials journal January 2019
Two-dimensional materials with piezoelectric and ferroelectric functionalities journal June 2018
High Bipolar Conductivity and Robust In-Plane Spontaneous Electric Polarization in Selenene journal November 2018
Room-temperature ferroelectricity in MoTe2 down to the atomic monolayer limit journal April 2019
Synthesis and emerging properties of 2D layered III–VI metal chalcogenides journal December 2019
Non-monotonic thickness dependence of Curie temperature and ferroelectricity in two-dimensional SnTe film journal August 2018
In 2 Se 3 nanosheets with broadband saturable absorption used for near-infrared femtosecond laser mode locking journal September 2019
The emerging ferroic orderings in two dimensions journal November 2019
Robust ferroelectricity in two-dimensional SbN and BiP journal January 2018
Influence of van der Waals epitaxy on phase transformation behaviors in 2D heterostructure journal January 2020
Non-monotonic thickness dependence of Curie temperature and ferroelectricity in Two-dimensional SnTe film text January 2018
Ferroelectric and dipole control of band alignment in the two dimensional InTe/In 2 Se 3 heterostructure journal November 2019
Nonvolatile charge memory with optical controllability in two-terminal pristine α -In 2 Se 3 nanosheets journal December 2019
Two-dimensional magnetic crystals and emergent heterostructure devices journal February 2019
Self-doped p–n junctions in two-dimensional In 2 X 3 van der Waals materials journal January 2020
Nonvolatile Electrical Control and Heterointerface‐Induced Half‐Metallicity of 2D Ferromagnets journal April 2019
Unconventional inner-TL electric polarization in TL-LaOBiS 2 with ultrahigh carrier mobility journal January 2019
The rise of two-dimensional van der Waals ferroelectrics journal May 2018
Tuning the photocatalytic water-splitting capability of two-dimensional α-In 2 Se 3 by strain-driven band gap engineering journal January 2020
Valence mediated tunable magnetism and electronic properties by ferroelectric polarization switching in 2D FeI 2 /In 2 Se 3 van der Waals heterostructures journal January 2019
Multiferroicity in atomic van der Waals heterostructures journal June 2019
Off-plane polarization ordering in metal chalcogen diphosphates from bulk to monolayer journal December 2017
Epitaxial growth of γ -InSe and α , β , and γ -In 2 Se 3 on ε -GaSe journal June 2018
Switchable Out‐of‐Plane Polarization in 2D LiAlTe 2 journal March 2019
Electric field control of the semiconductor-metal transition in two dimensional CuInP 2 S 6 /germanene van der Waals heterostructure journal June 2019
Frustrated Dipole Order Induces Noncollinear Proper Ferrielectricity in Two Dimensions journal August 2019
Two-dimensional ferroelectricity and switchable spin-textures in ultra-thin elemental Te multilayers journal January 2018
Two-dimensional hyperferroelectric metals: A different route to ferromagnetic-ferroelectric multiferroics journal December 2017
Theoretical study on the intrinsic properties of In 2 Se 3 /MoS 2 as a photocatalyst driven by near-infrared, visible and ultraviolet light journal January 2019
Switchable Rashba effect by dipole moment switching in an Ag 2 Te monolayer journal August 2018
The coexistence of ferroelectricity and topological phase transition in monolayer α -In 2 Se 3 under strain engineering journal December 2019
Niobium oxide dihalides NbOX 2 : a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity journal January 2019
A ferroelectric semiconductor field-effect transistor journal December 2019
Interfacial coupling induced critical thickness for the ferroelectric bistability of two-dimensional ferromagnet/ferroelectric van der Waals heterostructures journal December 2019
Van der Waals Contact to 2D Semiconductors with a Switchable Electric Dipole: Achieving Both n‐ and p‐Type Ohmic Contacts to Metals with a Wide Range of Work Functions journal December 2019
Realizing giant tunneling electroresistance in two-dimensional graphene/BiP ferroelectric tunnel junction journal January 2019
Confined van der Waals Epitaxial Growth of Two-Dimensional Large Single-Crystal In 2 Se 3 for Flexible Broadband Photodetectors journal March 2019
Tunable ferroelectricity and anisotropic electric transport in monolayer β -GeSe journal April 2018
Out-of-plane spontaneous polarization and superior photoelectricity in two-dimensional SiSn journal November 2019
Intrinsic Half‐Metallicity in 2D Ternary Chalcogenides with High Critical Temperature and Controllable Magnetization Direction journal February 2019
Intrinsic Dipole Coupling in 2D van der Waals Ferroelectrics for Gate‐Controlled Switchable Rectifier journal November 2019
Vertical ferroelectric switching by in-plane sliding of two-dimensional bilayer WTe 2 journal January 2019
Solution-Processable Two-Dimensional In 2 Se 3 Nanosheets as Efficient Photothermal Agents for Elimination of Bacteria journal November 2018
Intrinsic multiferroicity in two-dimensional VOCl 2 monolayers journal January 2019
Tuning ferroelectricity by charge doping in two-dimensional SnSe journal January 2020
Ultrafast Electrochemical Synthesis of Defect‐Free In 2 Se 3 Flakes for Large‐Area Optoelectronics journal January 2020
Emerging in‐plane anisotropic two‐dimensional materials journal March 2019
The rise of 2D dielectrics/ferroelectrics journal December 2019
Two-Dimensional Hyperferroelectric Metals: a Different Route to Ferromagnetic-Ferroelectric Multiferroics text January 2017
Intrinsic Two-Dimensional Ferroelectricity with Dipole Locking journal May 2018
Van der Waals negative capacitance transistors journal July 2019
Room temperature in-plane ferroelectricity in van der Waals In 2 Se 3 journal July 2018
Nonvolatile Ferroelectric Memory Effect in Ultrathin α‐In 2 Se 3 journal February 2019
Confined van der Waals Epitaxial Growth of Two-Dimensional Large Single-Crystal In 2 Se 3 for Flexible Broadband Photodetectors journal March 2019
Indium selenide as a saturable absorber for a wavelength-switchable vector-soliton fiber laser journal January 2019
Photodetector based on heterostructure of two-dimensional WSe 2 /In 2 Se 3 journal November 2019
Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer journal April 2018
2D Diluted Multiferroic Semiconductors upon Intercalation journal April 2019
Rashba splitting in bilayer transition metal dichalcogenides controlled by electronic ferroelectricity journal October 2019
Room-temperature out-of-plane and in-plane ferroelectricity of two-dimensional β-InSe nanoflakes journal June 2019
Recent Progress in 2D Layered III–VI Semiconductors and their Heterostructures for Optoelectronic Device Applications journal May 2019
Large disparity between optical and fundamental band gaps in layered In 2 Se 3 journal October 2018
Multiferroicity in atomic van der Waals heterostructures journal June 2019
Van der Waals negative capacitance transistors journal July 2019
Recent Progress in Two‐Dimensional Ferroelectric Materials journal November 2019
Quasi-one-dimensional ferroelectricity and piezoelectricity in WO X 4 halogens journal November 2019
Valley polarization and ferroelectricity in a two-dimensional GaAsC 6 monolayer journal January 2019
Gate‐Tunable and Multidirection‐Switchable Memristive Phenomena in a Van Der Waals Ferroelectric journal May 2019
Peculiar electronic, strong in-plane and out-of-plane second harmonic generation and piezoelectric properties of atom-thick α-M 2 X 3 (M = Ga, In; X = S, Se): role of spontaneous electric dipole orientations journal January 2017
Stable and switchable electric polarization in two dimensions journal July 2018
Ideal inert substrates for planar antimonene: h-BN and hydrogenated SiC(0001) journal January 2018
Design of Single-Molecule Multiferroics for Efficient Ultrahigh-Density Nonvolatile Memories journal November 2018